5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane

C13H25NO — CID 176747824

IUPAC5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1C2COC(C2)N1C(C)(C)C
InChIInChI=1S/C13H25NO/c1-12(2,3)11-9-7-10(15-8-9)14(11)13(4,5)6/h9-11H,7-8H2,1-6H3
InChIKeyLAWFGWLUSQOYNZ-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.88
Rot. Bonds

About 5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane

5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane (PubChem CID 176747824) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane
PubChem CID176747824
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1C2COC(C2)N1C(C)(C)C
InChIInChI=1S/C13H25NO/c1-12(2,3)11-9-7-10(15-8-9)14(11)13(4,5)6/h9-11H,7-8H2,1-6H3
InChIKeyLAWFGWLUSQOYNZ-UHFFFAOYSA-N
XLogP2.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-ditert-butyl-2-azabicyclo[2.2.2]octane
CID 71075636
(1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane
CID 129150641
5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole
CID 176747987
(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 59701515
(2S,3aS,6aS)-1,2-ditert-butyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole;(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 159306478
2,3-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 146177033
3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane
CID 171594433
(2S,6S)-1,4-ditert-butyl-2,6-dimethylpiperidine
CID 164846076
10-tert-butyl-3,5-dioxatricyclo[5.2.1.04,8]decane
CID 162490501
9-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
CID 21478745
6-tert-butyl-9-oxa-2-azatricyclo[5.2.1.02,6]decane
CID 176800763
(3R,5R)-5-tert-butyloxolan-3-ol
CID 129415600

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane?
The IUPAC name of 5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane (CID 176747824) is 5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane is CC(C)(C)C1C2COC(C2)N1C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane?
The InChIKey is LAWFGWLUSQOYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-12(2,3)11-9-7-10(15-8-9)14(11)13(4,5)6/h9-11H,7-8H2,1-6H3.
What are the key properties of 5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane?
5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane has a molecular weight of 211.35 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 176747824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).